(2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C31H36FNO8 — CID 126682399

IUPAC(2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCN(CC)c1ccc2c(c1)Oc1c(ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1CF)C2(OC)c1ccccc1
InChIInChI=1S/C31H36FNO8/c1-4-33(5-2)19-11-12-21-24(15-19)39-29-20(16-32)23(40-30-28(37)27(36)26(35)25(17-34)41-30)14-13-22(29)31(21,38-3)18-9-7-6-8-10-18/h6-15,25-28,30,34-37H,4-5,16-17H2,1-3H3/t25-,26+,27+,28-,30-,31?/m1/s1
InChIKeyIFWRFVULOMLBAR-JGANWENXSA-N
MW569.63 g/mol
LogP3.22
Rot. Bonds9

About (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126682399) has the molecular formula C31H36FNO8 and a molecular weight of 569.63 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID126682399
Molecular FormulaC31H36FNO8
Molecular Weight569.63 g/mol
Exact Mass569.24
IUPAC Name(2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCN(CC)c1ccc2c(c1)Oc1c(ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1CF)C2(OC)c1ccccc1
InChIInChI=1S/C31H36FNO8/c1-4-33(5-2)19-11-12-21-24(15-19)39-29-20(16-32)23(40-30-28(37)27(36)26(35)25(17-34)41-30)14-13-22(29)31(21,38-3)18-9-7-6-8-10-18/h6-15,25-28,30,34-37H,4-5,16-17H2,1-3H3/t25-,26+,27+,28-,30-,31?/m1/s1
InChIKeyIFWRFVULOMLBAR-JGANWENXSA-N
XLogP3.22
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126682399) is (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCN(CC)c1ccc2c(c1)Oc1c(ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1CF)C2(OC)c1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IFWRFVULOMLBAR-JGANWENXSA-N. The full InChI is InChI=1S/C31H36FNO8/c1-4-33(5-2)19-11-12-21-24(15-19)39-29-20(16-32)23(40-30-28(37)27(36)26(35)25(17-34)41-30)14-13-22(29)31(21,38-3)18-9-7-6-8-10-18/h6-15,25-28,30,34-37H,4-5,16-17H2,1-3H3/t25-,26+,27+,28-,30-,31?/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 569.63 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[6-(diethylamino)-4-(fluoromethyl)-9-methoxy-9-phenylxanthen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126682399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).